PubChemLite - Chembl69134 (C31H45N3O5)

Structural Information

Molecular Formula

SMILES

CCC(CC)NC(=O)C[C@@H](C(=O)NC[C@H]([C@H](CC1=CC=CC=C1)NC(=O)OCC2=CC=CC=C2)O)C(C)(C)C

InChI

InChI=1S/C31H45N3O5/c1-6-24(7-2)33-28(36)19-25(31(3,4)5)29(37)32-20-27(35)26(18-22-14-10-8-11-15-22)34-30(38)39-21-23-16-12-9-13-17-23/h8-17,24-27,35H,6-7,18-21H2,1-5H3,(H,32,37)(H,33,36)(H,34,38)/t25-,26-,27+/m0/s1

InChIKey

JLBJKFNEWPIYQA-GMQQYTKMSA-N

Compound name

benzyl N-[(2S,3R)-4-[[(2R)-3,3-dimethyl-2-[2-oxo-2-(pentan-3-ylamino)ethyl]butanoyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	540.34322	236.8
[M+Na]+	562.32516	231.6
[M-H]-	538.32866	239.0
[M+NH4]+	557.36976	238.9
[M+K]+	578.29910	230.6
[M+H-H2O]+	522.33320	226.6
[M+HCOO]-	584.33414	250.0
[M+CH3COO]-	598.34979	256.2
[M+Na-2H]-	560.31061	230.7
[M]+	539.33539	237.5
[M]-	539.33649	237.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

540.34322

236.8

[M+Na]+

562.32516

231.6

[M-H]-

538.32866

239.0

[M+NH4]+

557.36976

238.9

[M+K]+

578.29910

230.6

[M+H-H2O]+

522.33320

226.6

[M+HCOO]-

584.33414

250.0

[M+CH3COO]-

598.34979

256.2

[M+Na-2H]-

560.31061

230.7

[M]+

539.33539

237.5

[M]-

539.33649

237.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Chembl69134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe